1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea

C30H38N8OS — CID 133254511

About 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea

1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 133254511) has the molecular formula C30H38N8OS and a molecular weight of 558.76 g/mol. Its IUPAC name is 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
• PubChem CID: 133254511
• Molecular Formula: C30H38N8OS
• Molecular Weight: 558.76 g/mol
• Exact Mass: 558.29
• IUPAC Name: 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
• SMILES: S=C(NCC1CCCO1)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCN(c3ccccc3)CC2)n1
• InChI: InChI=1S/C30H38N8OS/c40-30(31-23-26-12-7-21-39-26)34-29-32-27(37-17-13-35(14-18-37)24-8-3-1-4-9-24)22-28(33-29)38-19-15-36(16-20-38)25-10-5-2-6-11-25/h1-6,8-11,22,26H,7,12-21,23H2,(H2,31,32,33,34,40)
• InChIKey: VKAIZNIRXJADSO-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 72.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.76
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea?

The IUPAC name of 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea (CID 133254511) is 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea.

What is the SMILES notation for 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea?

The canonical SMILES for 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea is S=C(NCC1CCCO1)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCN(c3ccccc3)CC2)n1.

What is the InChIKey of 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea?

The InChIKey is VKAIZNIRXJADSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8OS/c40-30(31-23-26-12-7-21-39-26)34-29-32-27(37-17-13-35(14-18-37)24-8-3-1-4-9-24)22-28(33-29)38-19-15-36(16-20-38)25-10-5-2-6-11-25/h1-6,8-11,22,26H,7,12-21,23H2,(H2,31,32,33,34,40).

What are the key properties of 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea?

1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 558.76 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 133254511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).